CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-382.497539
Energy at 298.15K	-382.511349
HF Energy	-381.814469
Nuclear repulsion energy	409.828771

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3058	14.84
2	A	3244	3031	24.69
3	A	3240	3027	0.72
4	A	3236	3024	23.82
5	A	3225	3013	19.25
6	A	3218	3007	31.39
7	A	3204	2994	21.20
8	A	3202	2992	9.18
9	A	3170	2962	20.07
10	A	3152	2945	19.26
11	A	3143	2937	6.42
12	A	3141	2935	27.28
13	A	1850	1729	150.42
14	A	1648	1540	25.85
15	A	1635	1528	13.00
16	A	1630	1523	6.09
17	A	1629	1522	8.46
18	A	1623	1517	0.01
19	A	1619	1513	6.15
20	A	1615	1509	0.22
21	A	1610	1505	0.01
22	A	1571	1468	4.92
23	A	1547	1446	12.44
24	A	1523	1423	9.72
25	A	1514	1414	10.80
26	A	1394	1302	43.80
27	A	1341	1253	3.35
28	A	1319	1232	1.95
29	A	1261	1179	332.86
30	A	1249	1167	84.22
31	A	1232	1151	0.99
32	A	1139	1064	15.66
33	A	1138	1063	0.67
34	A	1060	991	0.12
35	A	1047	978	5.99
36	A	1007	941	3.82
37	A	999	934	3.24
38	A	894	835	11.40
39	A	813	760	3.45
40	A	807	754	8.49
41	A	611	571	3.95
42	A	524	490	3.33
43	A	395	369	1.09
44	A	375	351	7.56
45	A	360	337	2.95
46	A	335	313	14.43
47	A	311	290	4.54
48	A	293	274	0.05
49	A	264	247	3.25
50	A	244	228	0.28
51	A	205	191	2.32
52	A	133	124	3.99
53	A	114	106	0.40
54	A	67	63	0.53

Unscaled Zero Point Vibrational Energy (zpe) 40194.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 37557.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CISD/3-21G*

A	B	C
0.10402	0.05005	0.04391

See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.939	1.108	-0.000
C2	-0.982	-0.093	-0.000
C3	0.444	0.421	-0.000
C4	-1.183	-0.959	-1.264
C5	-1.183	-0.959	1.264
O6	1.338	-0.621	-0.000
O7	0.809	1.584	-0.000
C8	2.756	-0.249	0.000
H9	-1.775	1.726	-0.882
H10	-1.775	1.726	0.881
H11	-2.970	0.756	0.000
H12	-0.472	-1.781	-1.268
H13	-1.039	-0.360	-2.164
H14	-2.198	-1.359	-1.274
H15	-0.471	-1.781	1.268
H16	-1.038	-0.360	2.164
H17	-2.198	-1.358	1.274
H18	3.293	-1.190	0.004
H19	2.995	0.339	0.882
H20	2.997	0.332	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5357	2.4800	2.5383	2.5383	3.7051	2.7881	4.8868	1.0890	1.0890	1.0902	3.4795	2.7659	2.7883	3.4795	2.7660	2.7883	5.7141	5.0710	5.0744
C2	1.5357		1.5166	1.5455	1.5455	2.3795	2.4535	3.7413	2.1719	2.1719	2.1618	2.1717	2.1814	2.1684	2.1718	2.1815	2.1684	4.4135	4.0970	4.0990
C3	2.4800	1.5166		2.4807	2.4807	1.3733	1.2181	2.4068	2.7215	2.7215	3.4310	2.7013	2.7375	3.4312	2.7013	2.7375	3.4312	3.2727	2.7005	2.7036
C4	2.5383	1.5455	2.4807		2.5283	2.8406	3.4690	4.1978	2.7765	3.4881	2.7807	1.0871	1.0911	1.0903	2.7555	3.4835	2.7625	4.6581	4.8738	4.3920
C5	2.5383	1.5455	2.4807	2.5283		2.8407	3.4688	4.1976	3.4881	2.7765	2.7807	2.7556	3.4835	2.7625	1.0871	1.0911	1.0903	4.6560	4.3921	4.8752
O6	3.7051	2.3795	1.3733	2.8406	2.8407		2.2679	1.4661	3.9976	3.9976	4.5230	2.4952	3.2249	3.8300	2.4954	3.2250	3.8301	2.0359	2.1088	2.1088
O7	2.7881	2.4535	1.2181	3.4690	3.4688	2.2679		2.6742	2.7338	2.7337	3.8685	3.8169	3.4461	4.3954	3.8168	3.4458	4.3953	3.7237	2.6667	2.6723
C8	4.8868	3.7413	2.4068	4.1978	4.1976	1.4661	2.6742		5.0210	5.0209	5.8137	3.7910	4.3698	5.2341	3.7909	4.3695	5.2340	1.0834	1.0867	1.0867
H9	1.0890	2.1719	2.7215	2.7765	3.4881	3.9976	2.7338	5.0210		1.7631	1.7741	3.7616	2.5576	3.1382	4.3152	3.7647	3.7869	5.9140	5.2722	4.9719
H10	1.0890	2.1719	2.7215	3.4881	2.7765	3.9976	2.7337	5.0209	1.7631		1.7741	4.3152	3.7647	3.7870	3.7616	2.5576	3.1382	5.9127	4.9682	5.2766
H11	1.0902	2.1618	3.4310	2.7807	2.7807	4.5230	3.8685	5.8137	1.7741	1.7741		3.7797	3.1083	2.5864	3.7797	3.1083	2.5864	6.5585	6.0449	6.0477
H12	3.4795	2.1717	2.7013	1.0871	2.7556	2.4952	3.8169	3.7910	3.7616	4.3152	3.7797		1.7731	1.7774	2.5358	3.7578	3.1018	4.0173	4.5974	4.0799
H13	2.7659	2.1814	2.7375	1.0911	3.4835	3.2249	3.4461	4.3698	2.5576	3.7647	3.1083	1.7731		1.7702	3.7578	4.3287	3.7636	4.9144	5.1032	4.2898
H14	2.7883	2.1684	3.4312	1.0903	2.7625	3.8300	4.3954	5.2341	3.1382	3.7870	2.5864	1.7774	1.7702		3.1017	3.7635	2.5482	5.6402	5.8737	5.4772
H15	3.4795	2.1718	2.7013	2.7555	1.0871	2.4954	3.8168	3.7909	4.3152	3.7616	3.7797	2.5358	3.7578	3.1017		1.7732	1.7774	4.0148	4.0817	4.5975
H16	2.7660	2.1815	2.7375	3.4835	1.0911	3.2250	3.4458	4.3695	3.7647	2.5576	3.1083	3.7578	4.3287	3.7635	1.7732		1.7702	4.9109	4.2897	5.1057
H17	2.7883	2.1684	3.4312	2.7625	1.0903	3.8301	4.3953	5.2340	3.7869	3.1382	2.5864	3.1018	3.7636	2.5482	1.7774	1.7702		5.6384	5.4774	5.8748
H18	5.7141	4.4135	3.2727	4.6581	4.6560	2.0359	3.7237	1.0834	5.9140	5.9127	6.5585	4.0173	4.9144	5.6402	4.0148	4.9109	5.6384		1.7880	1.7879
H19	5.0710	4.0970	2.7005	4.8738	4.3921	2.1088	2.6667	1.0867	5.2722	4.9682	6.0449	4.5974	5.1032	5.8737	4.0817	4.2897	5.4774	1.7880		1.7682
H20	5.0744	4.0990	2.7036	4.3920	4.8752	2.1088	2.6723	1.0867	4.9719	5.2766	6.0477	4.0799	4.2898	5.4772	4.5975	5.1057	5.8748	1.7879	1.7682

picture of Methyl pivalate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.682	C1	C2	C4	110.936
C1	C2	C5	110.935	C2	C1	H9	110.523
C2	C1	H10	110.523	C2	C1	H11	109.659
C2	C3	O6	110.752	C2	C3	O7	127.236
C2	C4	H12	109.946	C2	C4	H13	110.477
C2	C4	H14	109.494	C2	C5	H15	109.945
C2	C5	H16	110.476	C2	C5	H17	109.495
C3	C2	C4	108.219	C3	C2	C5	108.217
C3	O6	C8	115.876	C4	C2	C5	109.764
O6	C3	O7	122.012	O6	C8	H18	104.994
O6	C8	H19	110.521	O6	C8	H20	110.517
H9	C1	H10	108.098	H9	C1	H11	108.997
H10	C1	H11	108.998	H12	C4	H13	108.986
H12	C4	H14	109.425	H13	C4	H14	108.485
H15	C5	H16	108.987	H15	C5	H17	109.425
H16	C5	H17	108.485	H18	C8	H19	110.951
H18	C8	H20	110.942	H19	C8	H20	108.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)

using model chemistry: CISD/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O2 (Methyl pivalate)

using model chemistry: CISD/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)